lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide

C15H17F6LiN4O5 — CID 159733683

IUPAClithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
SMILESCOC(=O)c1ccn(CCC(F)(F)F)n1.O=C(O)c1ccn(CCC(F)(F)F)n1.[Li+].[OH-]
InChIInChI=1S/C8H9F3N2O2.C7H7F3N2O2.Li.H2O/c1-15-7(14)6-2-4-13(12-6)5-3-8(9,10)11;8-7(9,10)2-4-12-3-1-5(11-12)6(13)14;;/h2,4H,3,5H2,1H3;1,3H,2,4H2,(H,13,14);;1H2/q;;+1;/p-1
InChIKeyNBOCLCDFIGOYLO-UHFFFAOYSA-M
MW454.25 g/mol
LogP-0.02
Rot. Bonds6

About lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide

lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide (PubChem CID 159733683) has the molecular formula C15H17F6LiN4O5 and a molecular weight of 454.25 g/mol. Its IUPAC name is lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
PubChem CID159733683
Molecular FormulaC15H17F6LiN4O5
Molecular Weight454.25 g/mol
Exact Mass454.13
IUPAC Namelithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
SMILESCOC(=O)c1ccn(CCC(F)(F)F)n1.O=C(O)c1ccn(CCC(F)(F)F)n1.[Li+].[OH-]
InChIInChI=1S/C8H9F3N2O2.C7H7F3N2O2.Li.H2O/c1-15-7(14)6-2-4-13(12-6)5-3-8(9,10)11;8-7(9,10)2-4-12-3-1-5(11-12)6(13)14;;/h2,4H,3,5H2,1H3;1,3H,2,4H2,(H,13,14);;1H2/q;;+1;/p-1
InChIKeyNBOCLCDFIGOYLO-UHFFFAOYSA-M
XLogP-0.02
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-propylpyrazole-3-carboxylate
CID 25247474
1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-3-carboxylic acid
CID 112590103
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
1-(2-aminoethyl)pyrazole-3-carboxylic acid
CID 155971421
1-(2-propoxyethyl)pyrazole-3-carboxylic acid
CID 106453892
methyl 1-non-8-ynylpyrazole-3-carboxylate
CID 166117834
6-oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937
1-(2,2,3,3,4,4,4-heptafluorobutyl)pyrazole-3-carboxylic acid
CID 97178842
1-(2,2-difluoroethyl)pyrazole-3-carboxylic acid;ethane
CID 145001463
1-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
CID 154455901
methyl 1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylate
CID 102533991

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide?
The IUPAC name of lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide (CID 159733683) is lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide?
The canonical SMILES for lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide is COC(=O)c1ccn(CCC(F)(F)F)n1.O=C(O)c1ccn(CCC(F)(F)F)n1.[Li+].[OH-].
What is the InChIKey of lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide?
The InChIKey is NBOCLCDFIGOYLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9F3N2O2.C7H7F3N2O2.Li.H2O/c1-15-7(14)6-2-4-13(12-6)5-3-8(9,10)11;8-7(9,10)2-4-12-3-1-5(11-12)6(13)14;;/h2,4H,3,5H2,1H3;1,3H,2,4H2,(H,13,14);;1H2/q;;+1;/p-1.
What are the key properties of lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide?
lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide has a molecular weight of 454.25 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 159733683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).